From: CheS-Mapper 2.0 for visual validation of (Q)SAR models
New feature | |||||||
(a) | Sorting of compound/cluster list according to selected feature | ||||||
(b) | Highlighting two features simultaneously | ||||||
(c) | Computing embedding quality and distances | ||||||
(d) | Determination of common properties of compounds/clusters | ||||||
(e) | Compute mean SALI values to detect activity cliffs | ||||||
(f) | KNIME integration | ||||||
Dataset | Use case | (a) | (b) | (c) | (d) | (e) | (f) |
Caco-2 | Inspect (Q)SAR information using integrated features | ||||||
Compare (Q)SAR models and validation methods | |||||||
Cox-2 | Inspect (Q)SAR information by mining structural fragments | ||||||
Inspect validation results with respect to activity cliffs | |||||||
EPA FHM | Inspect applicability domain algorithms | ||||||
CPDB Hamster | Compare modeling with different feature sets | ||||||
(Provided in Additional file 2) |